MMsINC Database Search


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MMsINC code: MMs00123422

Type: Ionized
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1cc(ccc1)C[NH+]1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-19-8-3-5-17(15-19)16-24-11-13-25(14-12-24)22(26)21-10-4-7-18-6-1-2-9-20(18)21/h1-10,15H,11-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8081 kcal/mol

Physical Properties
Molecular Weight: 349.429 g/mol	logS: -5.38812	SlogP: 2.7862	Reactive groups: 0

Topological Properties
Globularity: 0.159599	Sterimol/B1: 2.91795	Sterimol/B2: 3.22308	Sterimol/B3: 6.30406
Sterimol/B4: 7.47015	Sterimol/L: 15.0913

Surface and Volume Properties
Accessible surface: 613.731	Positive charged surface: 368.809	Negative charged surface: 236.895	Volume: 347.875
Hydrophobic surface: 563.27	Hydrophilic surface: 50.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00123421
ASINEX-ZINC00355333